N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide

C26H24N2O3S — CID 92706258

IUPACN-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc([S@@](=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4)cc3)oc2C)cc1
InChIInChI=1S/C26H24N2O3S/c1-18-8-14-23(15-9-18)32(30)17-24-19(2)31-26(28-24)22-12-10-21(11-13-22)25(29)27-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,27,29)/t32-/m0/s1
InChIKeyORYFGXWTAAHJFA-YTTGMZPUSA-N
MW444.56 g/mol
LogP5.20
Rot. Bonds7

About N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide

N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide (PubChem CID 92706258) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
PubChem CID92706258
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC NameN-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc([S@@](=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4)cc3)oc2C)cc1
InChIInChI=1S/C26H24N2O3S/c1-18-8-14-23(15-9-18)32(30)17-24-19(2)31-26(28-24)22-12-10-21(11-13-22)25(29)27-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,27,29)/t32-/m0/s1
InChIKeyORYFGXWTAAHJFA-YTTGMZPUSA-N
XLogP5.20
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421
N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916891
4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92743124
4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20916919
4-[4-(benzenesulfinylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46277741
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
CID 92764994
N-[(3-fluorophenyl)methyl]-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916684
N-benzyl-4-[4-[(3-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]benzamide
CID 71471936
N-benzyl-4-[4-[(3-cyanophenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]benzamide
CID 71471934
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
N-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916738
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-(2-phenylethyl)benzamide
CID 20916598

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide (CID 92706258) is N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide is Cc1ccc([S@@](=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4)cc3)oc2C)cc1.
What is the InChIKey of N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
The InChIKey is ORYFGXWTAAHJFA-YTTGMZPUSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-18-8-14-23(15-9-18)32(30)17-24-19(2)31-26(28-24)22-12-10-21(11-13-22)25(29)27-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,27,29)/t32-/m0/s1.
What are the key properties of N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide has a molecular weight of 444.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 92706258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).